benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione

C10H6N4S2 — CID 26793796

IUPACbenzotriazol-1-yl(1,3-thiazol-2-yl)methanethione
SMILESS=C(c1nccs1)n1nnc2ccccc21
InChIInChI=1S/C10H6N4S2/c15-10(9-11-5-6-16-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H
InChIKeyWUUMMJITHGSMDK-UHFFFAOYSA-N
MW246.32 g/mol
LogP2.11
Rot. Bonds1

About benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione

benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione (PubChem CID 26793796) has the molecular formula C10H6N4S2 and a molecular weight of 246.32 g/mol. Its IUPAC name is benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione.

Molecular Properties

Compound Namebenzotriazol-1-yl(1,3-thiazol-2-yl)methanethione
PubChem CID26793796
Molecular FormulaC10H6N4S2
Molecular Weight246.32 g/mol
Exact Mass246.00
IUPAC Namebenzotriazol-1-yl(1,3-thiazol-2-yl)methanethione
SMILESS=C(c1nccs1)n1nnc2ccccc21
InChIInChI=1S/C10H6N4S2/c15-10(9-11-5-6-16-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H
InChIKeyWUUMMJITHGSMDK-UHFFFAOYSA-N
XLogP2.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione?
The IUPAC name of benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione (CID 26793796) is benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione.
What is the SMILES notation for benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione?
The canonical SMILES for benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione is S=C(c1nccs1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione?
The InChIKey is WUUMMJITHGSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4S2/c15-10(9-11-5-6-16-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H.
What are the key properties of benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione?
benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione has a molecular weight of 246.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl(1,3-thiazol-2-yl)methanethione is sourced from PubChem (CID 26793796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).